1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one

C28H41N7O2S — CID 154650660

About 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one

1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one (PubChem CID 154650660) has the molecular formula C28H41N7O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one
• PubChem CID: 154650660
• Molecular Formula: C28H41N7O2S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.30
• IUPAC Name: 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one
• SMILES: CCC(Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(N)S)CC3)nc2=O)cc1)N1CC2CCC(N)C2C1
• InChI: InChI=1S/C28H41N7O2S/c1-3-21(34-17-20-6-9-24(29)23(20)18-34)16-19-4-7-22(8-5-19)35-11-10-25(31-27(35)37)32-12-14-33(15-13-32)26(36)28(2,30)38/h4-5,7-8,10-11,20-21,23-24,38H,3,6,9,12-18,29-30H2,1-2H3
• InChIKey: XCUKEZXJTWEPDD-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 113.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one?

The IUPAC name of 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one (CID 154650660) is 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one.

What is the SMILES notation for 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one?

The canonical SMILES for 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one is CCC(Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(N)S)CC3)nc2=O)cc1)N1CC2CCC(N)C2C1.

What is the InChIKey of 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one?

The InChIKey is XCUKEZXJTWEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2S/c1-3-21(34-17-20-6-9-24(29)23(20)18-34)16-19-4-7-22(8-5-19)35-11-10-25(31-27(35)37)32-12-14-33(15-13-32)26(36)28(2,30)38/h4-5,7-8,10-11,20-21,23-24,38H,3,6,9,12-18,29-30H2,1-2H3.

What are the key properties of 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one?

1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one has a molecular weight of 539.75 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one is sourced from PubChem (CID 154650660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).